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PDB code 1RKP

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cGMP-specific 3',5'-cyclic phosphodiesterase [535-860]

  (325/326 > 99%)
(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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KEGG
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PDB
Article
PubMed
n/an/a 2.10E+3n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


J Biol Chem 281: 21469-79 (2006)


Article DOI: 10.1074/jbc.M512527200
BindingDB Entry DOI: 10.7270/Q290221F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase [1-662,679-875]

  (309/326 = 95%)
(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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Article
PubMed
n/an/a 5.30E+3n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


J Biol Chem 281: 21469-79 (2006)


Article DOI: 10.1074/jbc.M512527200
BindingDB Entry DOI: 10.7270/Q290221F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase

  (325/326 > 99%)
(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
n/an/a 6.30E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibition of PDE5 from platelets


J Med Chem 44: 3746-9 (2001)


BindingDB Entry DOI: 10.7270/Q2H13196
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase [1-660,682-875]

  (304/326 = 93%)
(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
PDB

UniProtKB/SwissProt

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CHEMBL
KEGG
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PC cid
PC sid
PDB
UniChem

Patents


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PDB
Article
PubMed
n/an/a 9.50E+4n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


J Biol Chem 281: 21469-79 (2006)


Article DOI: 10.1074/jbc.M512527200
BindingDB Entry DOI: 10.7270/Q290221F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output